(2S)-1-[4-[bis[(2R)-2-hydroxy-3-phenoxypropyl]amino]-N-[(2S)-2-hydroxy-3-phenoxypropyl]anilino]-3-phenoxypropan-2-ol

C42H48N2O8 — CID 99654291

IUPAC(2S)-1-[4-[bis[(2R)-2-hydroxy-3-phenoxypropyl]amino]-N-[(2S)-2-hydroxy-3-phenoxypropyl]anilino]-3-phenoxypropan-2-ol
SMILESO[C@H](COc1ccccc1)CN(C[C@H](O)COc1ccccc1)c1ccc(N(C[C@@H](O)COc2ccccc2)C[C@@H](O)COc2ccccc2)cc1
InChIInChI=1S/C42H48N2O8/c45-35(29-49-39-13-5-1-6-14-39)25-43(26-36(46)30-50-40-15-7-2-8-16-40)33-21-23-34(24-22-33)44(27-37(47)31-51-41-17-9-3-10-18-41)28-38(48)32-52-42-19-11-4-12-20-42/h1-24,35-38,45-48H,25-32H2/t35-,36-,37+,38+
InChIKeyZDBQEFLWRHRBJL-MYYWMFIASA-N
MW708.85 g/mol
LogP5.06
Rot. Bonds22

About (2S)-1-[4-[bis[(2R)-2-hydroxy-3-phenoxypropyl]amino]-N-[(2S)-2-hydroxy-3-phenoxypropyl]anilino]-3-phenoxypropan-2-ol

(2S)-1-[4-[bis[(2R)-2-hydroxy-3-phenoxypropyl]amino]-N-[(2S)-2-hydroxy-3-phenoxypropyl]anilino]-3-phenoxypropan-2-ol (PubChem CID 99654291) has the molecular formula C42H48N2O8 and a molecular weight of 708.85 g/mol. Its IUPAC name is (2S)-1-[4-[bis[(2R)-2-hydroxy-3-phenoxypropyl]amino]-N-[(2S)-2-hydroxy-3-phenoxypropyl]anilino]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[bis[(2R)-2-hydroxy-3-phenoxypropyl]amino]-N-[(2S)-2-hydroxy-3-phenoxypropyl]anilino]-3-phenoxypropan-2-ol
PubChem CID99654291
Molecular FormulaC42H48N2O8
Molecular Weight708.85 g/mol
Exact Mass708.34
IUPAC Name(2S)-1-[4-[bis[(2R)-2-hydroxy-3-phenoxypropyl]amino]-N-[(2S)-2-hydroxy-3-phenoxypropyl]anilino]-3-phenoxypropan-2-ol
SMILESO[C@H](COc1ccccc1)CN(C[C@H](O)COc1ccccc1)c1ccc(N(C[C@@H](O)COc2ccccc2)C[C@@H](O)COc2ccccc2)cc1
InChIInChI=1S/C42H48N2O8/c45-35(29-49-39-13-5-1-6-14-39)25-43(26-36(46)30-50-40-15-7-2-8-16-40)33-21-23-34(24-22-33)44(27-37(47)31-51-41-17-9-3-10-18-41)28-38(48)32-52-42-19-11-4-12-20-42/h1-24,35-38,45-48H,25-32H2/t35-,36-,37+,38+
InChIKeyZDBQEFLWRHRBJL-MYYWMFIASA-N
XLogP5.06
TPSA124.32 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.85
LogP ≤ 55.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze (2S)-1-[4-[bis[(2R)-2-hydroxy-3-phenoxypropyl]amino]-N-[(2S)-2-hydroxy-3-phenoxypropyl]anilino]-3-phenoxypropan-2-ol with MolForge

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Related Compounds

1-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]ethyl-(2-hydroxy-3-phenoxypropyl)amino]-3-phenoxypropan-2-ol
CID 4019354
(2S)-1-(N-methylanilino)-3-phenoxypropan-2-ol
CID 10934135
(2S)-1-[4-[(2R)-2-hydroxy-3-(N-methylanilino)propoxy]phenoxy]-3-(N-methylanilino)propan-2-ol
CID 1232760
1-[bis(2-hydroxyethyl)amino]-3-phenoxypropan-2-ol
CID 3721527
1-(N-benzyl-4-methoxyanilino)-3-(4-fluorophenoxy)propan-2-ol
CID 18204350
(2R)-1-fluoro-3-phenoxypropan-2-ol
CID 100942917
3-phenoxypropane-1,2-diol
CID 10857
3-phenoxypropane-1,2-diol
CID 158587241
(2R)-1-[methyl-[2-(N-methylanilino)ethyl]amino]-3-phenoxypropan-2-ol
CID 98787204
actinium;3-phenoxypropane-1,2-diol
CID 22981458
1-[cyclobutyl(methyl)amino]-3-phenoxypropan-2-ol
CID 111488962
methyl 2-(N-[3-(4-chlorophenoxy)-2-hydroxypropyl]anilino)acetate
CID 12801053

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[bis[(2R)-2-hydroxy-3-phenoxypropyl]amino]-N-[(2S)-2-hydroxy-3-phenoxypropyl]anilino]-3-phenoxypropan-2-ol?
The IUPAC name of (2S)-1-[4-[bis[(2R)-2-hydroxy-3-phenoxypropyl]amino]-N-[(2S)-2-hydroxy-3-phenoxypropyl]anilino]-3-phenoxypropan-2-ol (CID 99654291) is (2S)-1-[4-[bis[(2R)-2-hydroxy-3-phenoxypropyl]amino]-N-[(2S)-2-hydroxy-3-phenoxypropyl]anilino]-3-phenoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[4-[bis[(2R)-2-hydroxy-3-phenoxypropyl]amino]-N-[(2S)-2-hydroxy-3-phenoxypropyl]anilino]-3-phenoxypropan-2-ol?
The canonical SMILES for (2S)-1-[4-[bis[(2R)-2-hydroxy-3-phenoxypropyl]amino]-N-[(2S)-2-hydroxy-3-phenoxypropyl]anilino]-3-phenoxypropan-2-ol is O[C@H](COc1ccccc1)CN(C[C@H](O)COc1ccccc1)c1ccc(N(C[C@@H](O)COc2ccccc2)C[C@@H](O)COc2ccccc2)cc1.
What is the InChIKey of (2S)-1-[4-[bis[(2R)-2-hydroxy-3-phenoxypropyl]amino]-N-[(2S)-2-hydroxy-3-phenoxypropyl]anilino]-3-phenoxypropan-2-ol?
The InChIKey is ZDBQEFLWRHRBJL-MYYWMFIASA-N. The full InChI is InChI=1S/C42H48N2O8/c45-35(29-49-39-13-5-1-6-14-39)25-43(26-36(46)30-50-40-15-7-2-8-16-40)33-21-23-34(24-22-33)44(27-37(47)31-51-41-17-9-3-10-18-41)28-38(48)32-52-42-19-11-4-12-20-42/h1-24,35-38,45-48H,25-32H2/t35-,36-,37+,38+.
What are the key properties of (2S)-1-[4-[bis[(2R)-2-hydroxy-3-phenoxypropyl]amino]-N-[(2S)-2-hydroxy-3-phenoxypropyl]anilino]-3-phenoxypropan-2-ol?
(2S)-1-[4-[bis[(2R)-2-hydroxy-3-phenoxypropyl]amino]-N-[(2S)-2-hydroxy-3-phenoxypropyl]anilino]-3-phenoxypropan-2-ol has a molecular weight of 708.85 g/mol, XLogP of 5.06, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[bis[(2R)-2-hydroxy-3-phenoxypropyl]amino]-N-[(2S)-2-hydroxy-3-phenoxypropyl]anilino]-3-phenoxypropan-2-ol is sourced from PubChem (CID 99654291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).